2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine

C34H21F2IN10 — CID 159883393

IUPAC2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine
SMILESC#Cc1ncccn1.[C-]#[N+]c1cc(F)cc(-n2nc(C#Cc3ncccn3)cc2C)c1.[C-]#[N+]c1cc(F)cc(-n2nc(I)cc2C)c1
InChIInChI=1S/C17H10FN5.C11H7FIN3.C6H4N2/c1-12-8-14(4-5-17-20-6-3-7-21-17)22-23(12)16-10-13(18)9-15(11-16)19-2;1-7-3-11(13)15-16(7)10-5-8(12)4-9(6-10)14-2;1-2-6-7-4-3-5-8-6/h3,6-11H,1H3;3-6H,1H3;1,3-5H
InChIKeyNTUZOFATSVOTCG-UHFFFAOYSA-N
MW734.51 g/mol
LogP6.99
Rot. Bonds2

About 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine

2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine (PubChem CID 159883393) has the molecular formula C34H21F2IN10 and a molecular weight of 734.51 g/mol. Its IUPAC name is 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine.

Molecular Properties

Compound Name2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine
PubChem CID159883393
Molecular FormulaC34H21F2IN10
Molecular Weight734.51 g/mol
Exact Mass734.10
IUPAC Name2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine
SMILESC#Cc1ncccn1.[C-]#[N+]c1cc(F)cc(-n2nc(C#Cc3ncccn3)cc2C)c1.[C-]#[N+]c1cc(F)cc(-n2nc(I)cc2C)c1
InChIInChI=1S/C17H10FN5.C11H7FIN3.C6H4N2/c1-12-8-14(4-5-17-20-6-3-7-21-17)22-23(12)16-10-13(18)9-15(11-16)19-2;1-7-3-11(13)15-16(7)10-5-8(12)4-9(6-10)14-2;1-2-6-7-4-3-5-8-6/h3,6-11H,1H3;3-6H,1H3;1,3-5H
InChIKeyNTUZOFATSVOTCG-UHFFFAOYSA-N
XLogP6.99
TPSA95.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.51
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine?
The IUPAC name of 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine (CID 159883393) is 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine.
What is the SMILES notation for 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine?
The canonical SMILES for 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine is C#Cc1ncccn1.[C-]#[N+]c1cc(F)cc(-n2nc(C#Cc3ncccn3)cc2C)c1.[C-]#[N+]c1cc(F)cc(-n2nc(I)cc2C)c1.
What is the InChIKey of 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine?
The InChIKey is NTUZOFATSVOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN5.C11H7FIN3.C6H4N2/c1-12-8-14(4-5-17-20-6-3-7-21-17)22-23(12)16-10-13(18)9-15(11-16)19-2;1-7-3-11(13)15-16(7)10-5-8(12)4-9(6-10)14-2;1-2-6-7-4-3-5-8-6/h3,6-11H,1H3;3-6H,1H3;1,3-5H.
What are the key properties of 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine?
2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine has a molecular weight of 734.51 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylpyrimidine;1-(3-fluoro-5-isocyanophenyl)-3-iodo-5-methylpyrazole;2-[2-[1-(3-fluoro-5-isocyanophenyl)-5-methylpyrazol-3-yl]ethynyl]pyrimidine is sourced from PubChem (CID 159883393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).